tert-butyl (3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carboxylate

• ChemBase ID: 253312
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCN2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1
• InChIKey: NYGXZCRPVBPJTA-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carboxylate
• IUPAC Traditional name: tert-butyl (3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
• Synonyms: tert-butyl (3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate; tert-butyl rac-(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate

Database IDs

• CAS Number: 180975-51-3
• MDL Number: MFCD09040441; MFCD11045908
• PubChem SID: 164309222
• PubChem CID: 16227750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5549123
• LogD (pH = 7.4): -2.1951542
• Log P: 0.6799037
• Molar Refractivity: 57.6643 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%